Crystallography Open Database

Information card for entry 4511353

Preview

Coordinates	4511353.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H12 F4 N2 O2
Calculated formula	C20 H12 F4 N2 O2
SMILES	Fc1c(NC(=O)c2c(F)cccc2)cc(NC(=O)c2c(F)cccc2)c(F)c1
Title of publication	F···H−N and MeO···H−N Hydrogen-Bonding in the Solid States of Aromatic Amides and Hydrazides: A Comparison Study
Authors of publication	Zhu, Yuan-Yuan; Wu, Jing; Li, Chuang; Zhu, Jiang; Hou, Jun-Li; Li, Chang-Zhi; Jiang, Xi-Kui; Li, Zhan-Ting
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	8
Pages of publication	1490
a	7.5701 ± 0.0008 Å
b	8.4178 ± 0.0009 Å
c	13.5441 ± 0.0015 Å
α	82.489 ± 0.002°
β	75.873 ± 0.002°
γ	84.66 ± 0.002°
Cell volume	828.11 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0578
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0746
Weighted residual factors for all reflections included in the refinement	0.0786
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179660 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/13.	4511353.cif
116942	2014-06-14	cif/ Adding structures of 4511353 via cif-deposit CGI script.	4511353.cif